Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water.

ABSTRACT: Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the electronic structure method of choice, coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] to condensed phase systems, is currently limited by its computational cost and complexity. Recent tour de force efforts have demonstrated that this accuracy can indeed bring simulated liquid water into close agreement with experiment using machine learning potentials (MLPs). However, achieving this remains far from routine, requiring large datasets and significant computational cost. In this work, we introduce a practical a

SUBMITTER: O'Neill N 

PROVIDER: S-EPMC12659020 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature